5280647
  -OEChem-05052414413D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.2676    0.7234    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -2.7757    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -1.9865   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    2.9485    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -3.0168   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    2.7452   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    0.5374   -2.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7875    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -0.6869   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.5634    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -0.4081    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.8921   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -0.0955    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -1.6703    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -0.7892   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    1.7215    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    1.6235   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    0.3706   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    0.0766   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.0287    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760    0.3729   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    0.3249    1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    0.4970    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4890    0.2915   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -0.0183   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -0.1020    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229    0.4207    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -2.4951    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -2.7177   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    2.8222    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042    2.4850   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353    0.3870   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    1.2128   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7 21  1  0  0  0  0
  7 32  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280647

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.05
12 0.47
13 0.03
14 0.09
15 0.08
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 -0.15
23 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.57
6 -0.53
7 -0.53
8 -0.53
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 1 9 10 11 12 14 rings
6 13 19 20 21 22 23 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
998

> <PUBCHEM_CONFORMER_ID>
0050938700000002

> <PUBCHEM_MMFF94_ENERGY>
70.4346

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270376375097867506
10411042 1 17834392702535025347
10493431 412 18341337674449521113
10498660 4 18411699850783425645
10615611 76 17604169080645230636
10646746 165 18341888593634680000
10670039 82 18335146371327459556
10759866 29 18186802439776785058
12107183 9 17901934254566887962
12173636 292 18339356341062526357
12236239 1 17821723962308162642
12390115 104 18200605696268085185
12403259 415 17988919007194065800
12403814 3 17385999559998730573
12596602 18 17168147883426578504
12788726 201 17535201260616657634
12916748 109 18410296947345566186
13140716 1 18049442840495326251
14386348 63 17632582690679901770
14739800 52 18120085346305668696
14790565 3 18410584976406246257
15042514 8 18193557998206263107
15196674 1 18411134697506389883
16087824 20 18412259529574844255
16752209 62 18410008883541104202
16945 1 18411134770974462579
16988056 13 15523466075150278452
18186145 218 17775288252781872890
20510252 161 18343582936663163729
20645477 70 16486986081182281958
20715895 44 17536293857473609709
21033648 29 17560507482743814224
21065201 7 18343301504884454786
22122407 14 16081092567110616197
23175994 123 16988565731715080577
23366157 5 17970909947118656986
23402539 116 18340760524484457958
23557571 272 18201720699600103088
23559900 14 18273219677791693838
2916195 48 18201992274893617528
3268164 11 18271515472837836413
34934 24 18338508635188732553
469060 322 18265071252778696083
474 4 17603307037906605194
5104073 3 18337392634612016795
7064713 232 18335137548979784836
77492 1 17676762167369280002
7808743 9 18409448102910274712
9981440 41 18334014982157507387

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
10.75
2.59
1.04
7.23
0.46
0.11
-4.31
0.7
-3.67
0
1.74
-0.15
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.576

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$